2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(pyrimidin-4-yl)ethyl]acetamide

• ChemBase编号: 619598
• 分子式: C16H16ClN3O3
• 平均质量: 333.76954
• 单一同位素质量: 333.08801907
• SMILES: c1(c(cc2c(c1)OCCO2)Cl)CC(=O)NC(c1ncncc1)C
• Canonical SMILES: O=C(NC(c1ccncn1)C)Cc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C16H16ClN3O3/c1-10(13-2-3-18-9-19-13)20-16(21)7-11-6-14-15(8-12(11)17)23-5-4-22-14/h2-3,6,8-10H,4-5,7H2,1H3,(H,20,21)
• InChIKey: BYZJFCFCYONGDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(pyrimidin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(pyrimidin-4-yl)ethyl]acetamide
• 别名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(4-pyrimidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.865756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5960813
• LogD (pH = 7.4): 1.5960902
• Log P: 1.5961037
• 摩尔折射率: 85.0953 cm^3
• 极化性: 32.937363 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.54
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4